Information card for entry 1558746

Structure parameters

• Formula: C29 H18 B Br F2 N4 O
• Calculated formula: C29 H18 B Br F2 N4 O
• SMILES: Brc1cc(c2nc(c3c(n2)cccc3)c2ccccc2)c(O)c(C2=c3[n](ccc3)[B](F)(F)n3c2ccc3)c1
• Title of publication: Controlling Aggregation and Excited-State Intramolecular Proton Transfer in BODIPYs by Incorporation of 2-(2-Hydroxyphenyl)quinazoline and Variation of Substituents
• Authors of publication: Dwivedi, Bhupendra Kumar; Singh, Vishwa Deepak; Paitandi, Rajendra Prasad; Pandey, Daya Shankar
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2020
• Journal volume: 124
• Journal issue: 28
• Pages of publication: 15523 - 15532
• a: 6.1494 ± 0.0004 Å
• b: 12.1392 ± 0.0009 Å
• c: 32.664 ± 0.002 Å
• α: 90°
• β: 91.559 ± 0.002°
• γ: 90°
• Cell volume: 2437.4 ± 0.3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No